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APOLLO-ZINC00115197

MMsINC code: MMs00042956

Type: Tautomer
Formula: C₈H₈Cl₂N₂

SMILES:

Clc1cccc(Cl)c1CC(N)=N

InChI:

InChI=1/C8H8Cl2N2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0965 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 203.072 g/mol	logS: -3.36781	SlogP: 2.47184	Reactive groups: 1

Topological Properties
Globularity: 0.1228	Sterimol/B1: 3.09603	Sterimol/B2: 3.28352	Sterimol/B3: 4.7452
Sterimol/B4: 4.74549	Sterimol/L: 10.8226

Surface and Volume Properties
Accessible surface: 362.058	Positive charged surface: 159.119	Negative charged surface: 202.939	Volume: 172.875
Hydrophobic surface: 259.963	Hydrophilic surface: 102.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00042955
APOLLO-ZINC00115197